tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C24H41N2O5P — CID 90688024

About tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 90688024) has the molecular formula C24H41N2O5P and a molecular weight of 468.58 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 90688024
• Molecular Formula: C24H41N2O5P
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.28
• IUPAC Name: tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)P(=O)(OC(C)C)C(C)C
• InChI: InChI=1S/C24H41N2O5P/c1-10-19(6)21(25-23(28)30-24(7,8)9)22(27)26(16-20-14-12-11-13-15-20)32(29,18(4)5)31-17(2)3/h11-15,17-19,21H,10,16H2,1-9H3,(H,25,28)/t19-,21-,32?/m0/s1
• InChIKey: JFVIXQDEJDIEOQ-PRXCLCGTSA-N
• XLogP: 5.98
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 90688024) is tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)P(=O)(OC(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is JFVIXQDEJDIEOQ-PRXCLCGTSA-N. The full InChI is InChI=1S/C24H41N2O5P/c1-10-19(6)21(25-23(28)30-24(7,8)9)22(27)26(16-20-14-12-11-13-15-20)32(29,18(4)5)31-17(2)3/h11-15,17-19,21H,10,16H2,1-9H3,(H,25,28)/t19-,21-,32?/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 468.58 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90688024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).